Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00191548

Structure

InChI Key OZHOOMFSHZDMMS-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCSCCC=O
InChI
InChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h13H,2-12,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H30O1S1
Molecular Weight 258.2
AlogP 5.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 38160-52-0
NORMAN SUSDAT
PubChem 3015963
ChemSpider 2283996.0